Application of combined open shell Hartree-Fook-Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals

DOI10.1007/S10910-009-9569-6MaRDI QIDQ848155zbMATH OpenOpenAlexFDO

Authors I. I. Guseinov, Z. Andıç, Bahtiyar A. Mamedov

Publication date 2 March 2010

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-009-9569-6

zbMATH Keywords

unsymmetrical and symmetrical one-range addition theorems

Mathematics Subject Classification ID

Computing methodologies and applications (68U99) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Recommendations

• Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
• Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
• Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
• scientific article; zbMATH DE number 6101409
• Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices

Cites work

• Calculation of multicenter nuclear attraction and electron repulsion integrals over Slater orbitals by Fourier transform method using Gegenbauer polynomials
• Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
• Convergence of translation formulas for the computation of multicenter integrals over Slater orbitals
• On the eigenfunctions of many-particle systems in quantum mechanics
• Use of auxiliary functions \({Q_{ns}^q}\) and \({G_{-ns}^q}\) in evaluation of multicenter integrals over integer and noninteger \(n\)-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules

Cited in

(6)

• A review on the derivation of the spin-restricted Hartree-Fock (RHF) self-consistent field (SCF) equations for open-shell systems. Description of different methods to handle the off-diagonal multipliers coupling closed and open shells
• On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions
• Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices
• Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
• Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
• Addition theorem of Slater type orbitals: a numerical evaluation of Barnett–Coulson/Löwdin functions

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